GENERAL INFO

Title: 000291158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18O3S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1395.10210889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2599 2.0487 3.3513 5.1044

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3257 -147.2270 -155.8218 -9.2126 -11.2253 -7.8919

JOB |

Energies

Energy Value Units
SCF Done: -1395.10210697 Eh
Zero-point correction 0.323005 Eh
Thermal correction to Energy 0.345285 Eh
Thermal correction to Enthalpy 0.346229 Eh
Thermal correction to Gibbs Free Energy 0.266536 Eh
Sum of electronic and zero-point Energies -1394.779102 Eh
Sum of electronic and thermal Energies -1394.756822 Eh
Sum of electronic and thermal Enthalpies -1394.755878 Eh
Sum of electronic and thermal Free Energies -1394.835571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2034 2.2100 -3.3031 5.1045

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0209 -146.0640 -155.7778 11.1452 -10.9866 7.1625

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